4-amino-N-benzyl-N-propylbenzene-1-sulfonamide

• ChemBase ID: 57663
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: S(=O)(=O)(N(Cc1ccccc1)CCC)c1ccc(N)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)N)Cc1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-2-12-18(13-14-6-4-3-5-7-14)21(19,20)16-10-8-15(17)9-11-16/h3-11H,2,12-13,17H2,1H3
• InChIKey: FTXXDKHYXYGSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-benzyl-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-benzyl-N-propylbenzenesulfonamide
• Synonyms: 4-Amino-N-benzyl-N-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD13248708
• PubChem SID: 162062426
• PubChem CID: 43587297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8011658
• LogD (pH = 7.4): 2.801502
• Log P: 2.8015063
• Molar Refractivity: 86.5949 cm^3
• Polarizability: 33.694687 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false